1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C14H15F3N4O — CID 129247004

IUPAC1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CN1CCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F3N4O/c15-14(16,17)11-1-3-12(4-2-11)20-13(22)19-7-10-5-6-21(8-10)9-18/h1-4,10H,5-8H2,(H2,19,20,22)
InChIKeyRWLCHIZFNSNKED-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129247004) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129247004
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESN#CN1CCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F3N4O/c15-14(16,17)11-1-3-12(4-2-11)20-13(22)19-7-10-5-6-21(8-10)9-18/h1-4,10H,5-8H2,(H2,19,20,22)
InChIKeyRWLCHIZFNSNKED-UHFFFAOYSA-N
XLogP2.63
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129247004) is 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is N#CN1CCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RWLCHIZFNSNKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c15-14(16,17)11-1-3-12(4-2-11)20-13(22)19-7-10-5-6-21(8-10)9-18/h1-4,10H,5-8H2,(H2,19,20,22).
What are the key properties of 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 312.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyanopyrrolidin-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129247004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).